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MAYBRIDGE-ZINC03119810

 MMsINC code: MMs02160475
Type: Neutral
Formula: C11H7Cl2N3S
SMILES:   Clc1cc(cc(Cl)c1)-c1nc(SCC#C)[nH]n1
InChI:   InChI=1/C11H7Cl2N3S/c1-2-3-17-11-14-10(15-16-11)7-4-8(12)6-9(13)5-7/h1,4-6H,3H2,(H,14,15,16)

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Potential Energy
Epot(MMFF94)=25.1393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.17 g/mol  logS: -6.67941  SlogP: 3.50381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00543861  Sterimol/B1: 2.37492  Sterimol/B2: 2.37507  Sterimol/B3: 4.39576
  Sterimol/B4: 6.09921  Sterimol/L: 16.2646 
 
 Surface and Volume Properties
  Accessible surface: 499.851  Positive charged surface: 173.062  Negative charged surface: 326.788  Volume: 238.25
  Hydrophobic surface: 355.858  Hydrophilic surface: 143.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.